N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide

C17H15BrN4O4 — CID 135504398

IUPACN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide
SMILESCC(=N\NC(=O)c1cc(Br)ccc1O)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15BrN4O4/c1-10(15(22-26)17(25)19-12-5-3-2-4-6-12)20-21-16(24)13-9-11(18)7-8-14(13)23/h2-9,23,26H,1H3,(H,19,25)(H,21,24)/b20-10+,22-15-
InChIKeyJQCLQIHEDBRKJF-ZDOLVNRDSA-N
MW419.24 g/mol
LogP2.73
Rot. Bonds5

About N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide

N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide (PubChem CID 135504398) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide
PubChem CID135504398
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC NameN-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide
SMILESCC(=N\NC(=O)c1cc(Br)ccc1O)/C(=N/O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15BrN4O4/c1-10(15(22-26)17(25)19-12-5-3-2-4-6-12)20-21-16(24)13-9-11(18)7-8-14(13)23/h2-9,23,26H,1H3,(H,19,25)(H,21,24)/b20-10+,22-15-
InChIKeyJQCLQIHEDBRKJF-ZDOLVNRDSA-N
XLogP2.73
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-N-(4-bromophenyl)-2-hydroxybenzamide
CID 14839
Metabromsalan
CID 17404
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CID 75817
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5-bromo-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 5274057
5-bromo-N-(4-cyanophenyl)-2-hydroxybenzamide
CID 3849798
N-(4-Dimethylamino-phenyl)-3-[(2-hydroxy-benzoyl)-hydrazono]-butyramide
CID 9592148
N-(3-Bromo-phenyl)-3-[(2,4-dihydroxy-benzoyl)-hydrazono]-butyramide
CID 9592443
N-(4-Bromo-phenyl)-3-[(3-hydroxy-benzoyl)-hydrazono]-butyramide
CID 9592593
2-oxidanyl-N-[(E)-1-[4-(2-phenylethanoylamino)phenyl]ethylideneamino]benzamide
CID 25237596
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
2-hydroxy-N'-[1-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)propyl]benzohydrazide
CID 135514370

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide (CID 135504398) is N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide is CC(=N\NC(=O)c1cc(Br)ccc1O)/C(=N/O)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide?
The InChIKey is JQCLQIHEDBRKJF-ZDOLVNRDSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c1-10(15(22-26)17(25)19-12-5-3-2-4-6-12)20-21-16(24)13-9-11(18)7-8-14(13)23/h2-9,23,26H,1H3,(H,19,25)(H,21,24)/b20-10+,22-15-.
What are the key properties of N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide?
N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide has a molecular weight of 419.24 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-5-bromo-2-hydroxybenzamide is sourced from PubChem (CID 135504398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).